3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide

C20H21N3O5S — CID 46354981

IUPAC3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CNC(=O)CCc1nc(CS(=O)(=O)c2ccccc2)no1
InChIInChI=1S/C20H21N3O5S/c1-27-17-10-6-5-7-15(17)13-21-19(24)11-12-20-22-18(23-28-20)14-29(25,26)16-8-3-2-4-9-16/h2-10H,11-14H2,1H3,(H,21,24)
InChIKeyRQBQEKXMURQRGL-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.30
Rot. Bonds9

About 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide

3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide (PubChem CID 46354981) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide
PubChem CID46354981
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CNC(=O)CCc1nc(CS(=O)(=O)c2ccccc2)no1
InChIInChI=1S/C20H21N3O5S/c1-27-17-10-6-5-7-15(17)13-21-19(24)11-12-20-22-18(23-28-20)14-29(25,26)16-8-3-2-4-9-16/h2-10H,11-14H2,1H3,(H,21,24)
InChIKeyRQBQEKXMURQRGL-UHFFFAOYSA-N
XLogP2.30
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 46355126
3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 22579451
3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 46355112
3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3-ethoxypropyl)propanamide
CID 46354992
3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(3-chlorophenyl)methyl]propanamide
CID 22579440
N-[(2-methoxyphenyl)methyl]-3-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 100761955
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9270323
3-(benzenesulfonamido)-N-[(2-methoxyphenyl)methyl]propanamide
CID 9246179
3-[3-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 46355020
N-[(2-fluorophenyl)methyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 110330856
N-[(4-chlorophenyl)methyl]-3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355104
N-(3,4-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355040

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide (CID 46354981) is 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide is COc1ccccc1CNC(=O)CCc1nc(CS(=O)(=O)c2ccccc2)no1.
What is the InChIKey of 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The InChIKey is RQBQEKXMURQRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-27-17-10-6-5-7-15(17)13-21-19(24)11-12-20-22-18(23-28-20)14-29(25,26)16-8-3-2-4-9-16/h2-10H,11-14H2,1H3,(H,21,24).
What are the key properties of 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide has a molecular weight of 415.47 g/mol, XLogP of 2.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 46354981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).